N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H22N6O2S — CID 63313561

IUPACN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)NCCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H22N6O2S/c1-8(2)18-10(6-13)16-17-12(18)21-7-11(20)15-5-4-14-9(3)19/h8H,4-7,13H2,1-3H3,(H,14,19)(H,15,20)
InChIKeyLKANMRDCOSQVFD-UHFFFAOYSA-N
MW314.42 g/mol
LogP-0.34
Rot. Bonds8

About N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 63313561) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID63313561
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC NameN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)NCCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H22N6O2S/c1-8(2)18-10(6-13)16-17-12(18)21-7-11(20)15-5-4-14-9(3)19/h8H,4-7,13H2,1-3H3,(H,14,19)(H,15,20)
InChIKeyLKANMRDCOSQVFD-UHFFFAOYSA-N
XLogP-0.34
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 63313484
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 63313784
propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63313477
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 63312991
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 63313525
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63313656
3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 63313431
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 63313561) is N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)NCCNC(=O)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LKANMRDCOSQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2S/c1-8(2)18-10(6-13)16-17-12(18)21-7-11(20)15-5-4-14-9(3)19/h8H,4-7,13H2,1-3H3,(H,14,19)(H,15,20).
What are the key properties of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 314.42 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 63313561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).